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DOE OSTI2020

Materials Data on La2Ge4IrRh3 by Materials Project

La2IrRh3Ge4 crystallizes in the tetragonal P-4m2 space group. The structure is three-dimensional. La is bonded in a 8-coordinate geometry to two equivalent Ir, six Rh, and eight Ge atoms. Both La–Ir bond lengths are 3.40 Å. All La–Rh bond lengths are 3.40 Å. There are four shorter (3.27 Å) and four longer (3.28 Å) La–Ge bond lengths. Ir is bonded to four equivalent La and four equivalent Ge atoms to form distorted IrLa4Ge4 tetrahedra that share corners with twelve RhLa4Ge4 tetrahedra, edges with two equivalent RhLa4Ge4 tetrahedra, edges with four equivalent IrLa4Ge4 tetrahedra, and faces with four equivalent RhLa4Ge4 tetrahedra. All Ir–Ge bond lengths are 2.49 Å. There are three inequivalent Rh sites. In the first Rh site, Rh is bonded to four equivalent La and four equivalent Ge atoms to form distorted RhLa4Ge4 tetrahedra that share corners with four equivalent RhLa4Ge4 tetrahedra, corners with eight equivalent IrLa4Ge4 tetrahedra, edges with six RhLa4Ge4 tetrahedra, and faces with four equivalent RhLa4Ge4 tetrahedra. All Rh–Ge bond lengths are 2.49 Å. In the second Rh site, Rh is bonded to four equivalent La and four equivalent Ge atoms to form distorted RhLa4Ge4 tetrahedra that share corners with twelve RhLa4Ge4 tetrahedra, edges with six RhLa4Ge4 tetrahedra, and faces with four equivalent IrLa4Ge4 tetrahedra. All Rh–Ge bond lengths are 2.49 Å. In the third Rh site, Rh is bonded to four equivalent La and four equivalent Ge atoms to form distorted RhLa4Ge4 tetrahedra that share corners with four equivalent IrLa4Ge4 tetrahedra, corners with eight equivalent RhLa4Ge4 tetrahedra, edges with two equivalent IrLa4Ge4 tetrahedra, edges with four equivalent RhLa4Ge4 tetrahedra, and faces with four equivalent RhLa4Ge4 tetrahedra. All Rh–Ge bond lengths are 2.49 Å. There are two inequivalent Ge sites. In the first Ge site, Ge is bonded in a 9-coordinate geometry to four equivalent La, two equivalent Ir, two equivalent Rh, and one Ge atom. The Ge–Ge bond length is 2.68 Å. In the second Ge site, Ge is bonded in a 9-coordinate geometry to four equivalent La, four Rh, and one Ge atom.

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Materials Data on La5PPb3 by Materials Project

La5Pb3P crystallizes in the hexagonal P6_3/mcm space group. The structure is three-dimensional. there are two inequivalent La sites. In the first La site, La is bonded in a 7-coordinate geometry to five equivalent Pb and two equivalent P atoms. There are a spread of La–Pb bond distances ranging from 3.38–4.00 Å. Both La–P bond lengths are 2.93 Å. In the second La site, La is bonded in a 6-coordinate geometry to six equivalent Pb atoms. All La–Pb bond lengths are 3.47 Å. Pb is bonded in a 9-coordinate geometry to nine La atoms. P is bonded to six equivalent La atoms to form face-sharing PLa6 octahedra.

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Materials Data on LaIr3 by Materials Project

Ir3La crystallizes in the trigonal R-3m space group. The structure is three-dimensional. there are two inequivalent La sites. In the first La site, La is bonded in a 12-coordinate geometry to twelve Ir atoms. There are a spread of La–Ir bond distances ranging from 3.15–3.41 Å. In the second La site, La is bonded in a 6-coordinate geometry to eighteen Ir atoms. There are six shorter (3.14 Å) and twelve longer (3.45 Å) La–Ir bond lengths. There are three inequivalent Ir sites. In the first Ir site, Ir is bonded to five La and seven Ir atoms to form a mixture of corner, edge, and face-sharing IrLa5Ir7 cuboctahedra. There are a spread of Ir–Ir bond distances ranging from 2.62–2.77 Å. In the second Ir site, Ir is bonded in a 12-coordinate geometry to three equivalent La and six equivalent Ir atoms. In the third Ir site, Ir is bonded to six equivalent La and six equivalent Ir atoms to form IrLa6Ir6 cuboctahedra that share corners with twelve equivalent IrLa5Ir7 cuboctahedra, edges with six equivalent IrLa6Ir6 cuboctahedra, and faces with eighteen equivalent IrLa5Ir7 cuboctahedra.

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Materials Data on LaMoI4O15 by Materials Project

LaMoO15I4 crystallizes in the monoclinic P2_1 space group. The structure is three-dimensional. La is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of La–O bond distances ranging from 2.42–2.59 Å. Mo is bonded in a distorted octahedral geometry to six O atoms. There are a spread of Mo–O bond distances ranging from 1.76–2.24 Å. There are fifteen inequivalent O sites. In the first O site, O is bonded in a bent 120 degrees geometry to one Mo and one I atom. The O–I bond length is 1.88 Å. In the second O site, O is bonded in a bent 150 degrees geometry to one La and one I atom. The O–I bond length is 1.81 Å. In the third O site, O is bonded in a bent 150 degrees geometry to one La and one I atom. The O–I bond length is 1.82 Å. In the fourth O site, O is bonded in a distorted bent 150 degrees geometry to one Mo and one I atom. The O–I bond length is 1.86 Å. In the fifth O site, O is bonded in a distorted bent 150 degrees geometry to one La and one I atom. The O–I bond length is 1.83 Å. In the sixth O site, O is bonded in a 2-coordinate geometry to one La and one I atom. The O–I bond length is 1.82 Å. In the seventh O site, O is bonded in a bent 120 degrees geometry to one Mo and one I atom. The O–I bond length is 1.86 Å. In the eighth O site, O is bonded in a bent 150 degrees geometry to one La and one I atom. The O–I bond length is 1.81 Å. In the ninth O site, O is bonded in a bent 120 degrees geometry to one La and one I atom. The O–I bond length is 1.84 Å. In the tenth O site, O is bonded in a distorted single-bond geometry to one I atom. The O–I bond length is 1.84 Å. In the eleventh O site, O is bonded in a single-bond geometry to one I atom. The O–I bond length is 1.85 Å. In the twelfth O site, O is bonded in a distorted bent 120 degrees geometry to one La and one I atom. The O–I bond length is 1.83 Å. In the thirteenth O site, O is bonded in a distorted single-bond geometry to one Mo and one I atom. The O–I bond length is 2.47 Å. In the fourteenth O site, O is bonded in a distorted linear geometry to one La and one Mo atom. In the fifteenth O site, O is bonded in a single-bond geometry to one Mo atom. There are four inequivalent I sites. In the first I site, I is bonded in a 3-coordinate geometry to three O atoms. In the second I site, I is bonded in a distorted trigonal non-coplanar geometry to three O atoms. In the third I site, I is bonded in a 4-coordinate geometry to three O atoms. In the fourth I site, I is bonded in a distorted see-saw-like geometry to four O atoms.

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Materials Data on Sr2La3Fe4CuO15 by Materials Project

Sr2La3Fe4CuO15 is (Cubic) Perovskite-derived structured and crystallizes in the trigonal R-3m space group. The structure is three-dimensional. Sr is bonded to twelve O atoms to form SrO12 cuboctahedra that share corners with three equivalent LaO12 cuboctahedra, corners with nine equivalent SrO12 cuboctahedra, faces with six LaO12 cuboctahedra, a faceface with one CuO6 octahedra, and faces with seven FeO6 octahedra. There are a spread of Sr–O bond distances ranging from 2.77–2.82 Å. There are two inequivalent La sites. In the first La site, La is bonded to twelve O atoms to form LaO12 cuboctahedra that share corners with twelve LaO12 cuboctahedra, faces with six equivalent SrO12 cuboctahedra, and faces with eight FeO6 octahedra. There are six shorter (2.75 Å) and six longer (2.77 Å) La–O bond lengths. In the second La site, La is bonded to twelve O atoms to form LaO12 cuboctahedra that share corners with three equivalent SrO12 cuboctahedra, corners with nine LaO12 cuboctahedra, faces with three equivalent SrO12 cuboctahedra, faces with three equivalent LaO12 cuboctahedra, faces with three equivalent CuO6 octahedra, and faces with five FeO6 octahedra. There are a spread of La–O bond distances ranging from 2.65–2.83 Å. There are two inequivalent Fe sites. In the first Fe site, Fe is bonded to six O atoms to form FeO6 octahedra that share corners with three equivalent FeO6 octahedra, corners with three equivalent CuO6 octahedra, faces with three equivalent SrO12 cuboctahedra, and faces with five LaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 1–4°. There is three shorter (1.94 Å) and three longer (1.98 Å) Fe–O bond length. In the second Fe site, Fe is bonded to six O atoms to form FeO6 octahedra that share corners with six FeO6 octahedra, faces with four equivalent SrO12 cuboctahedra, and faces with four LaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–1°. There is three shorter (1.94 Å) and three longer (1.96 Å) Fe–O bond length. Cu is bonded to six equivalent O atoms to form CuO6 octahedra that share corners with six equivalent FeO6 octahedra, faces with two equivalent SrO12 cuboctahedra, and faces with six equivalent LaO12 cuboctahedra. The corner-sharing octahedral tilt angles are 4°. All Cu–O bond lengths are 1.98 Å. There are three inequivalent O sites. In the first O site, O is bonded in a distorted linear geometry to two equivalent Sr, two equivalent La, and two equivalent Fe atoms. In the second O site, O is bonded to one Sr, three equivalent La, one Fe, and one Cu atom to form a mixture of distorted face, edge, and corner-sharing OSrLa3FeCu octahedra. The corner-sharing octahedra tilt angles range from 0–60°. In the third O site, O is bonded in a distorted linear geometry to two equivalent Sr, two La, and two Fe atoms.

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Materials Data on K5La2 by Materials Project

K5La2 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are three inequivalent K sites. In the first K site, K is bonded in a 12-coordinate geometry to six K and six equivalent La atoms. There are a spread of K–K bond distances ranging from 4.16–4.69 Å. There are a spread of K–La bond distances ranging from 4.25–4.79 Å. In the second K site, K is bonded in a 10-coordinate geometry to eight K and two equivalent La atoms. There are a spread of K–K bond distances ranging from 4.20–4.58 Å. Both K–La bond lengths are 4.81 Å. In the third K site, K is bonded in a 9-coordinate geometry to six K and three equivalent La atoms. The K–K bond length is 4.21 Å. There are a spread of K–La bond distances ranging from 4.35–4.61 Å. La is bonded in a 1-coordinate geometry to ten K and one La atom. The La–La bond length is 2.91 Å.

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Materials Data on La2Al3GaPd4 by Materials Project

La2Pd4GaAl3 crystallizes in the tetragonal P-4m2 space group. The structure is three-dimensional. La is bonded in a 12-coordinate geometry to eight Pd, two equivalent Ga, and six Al atoms. There are four shorter (3.34 Å) and four longer (3.39 Å) La–Pd bond lengths. Both La–Ga bond lengths are 3.36 Å. There are two shorter (3.36 Å) and four longer (3.40 Å) La–Al bond lengths. There are three inequivalent Pd sites. In the first Pd site, Pd is bonded in a 4-coordinate geometry to four equivalent La and four equivalent Al atoms. All Pd–Al bond lengths are 2.54 Å. In the second Pd site, Pd is bonded in a 4-coordinate geometry to four equivalent La and four equivalent Al atoms. All Pd–Al bond lengths are 2.54 Å. In the third Pd site, Pd is bonded in a 9-coordinate geometry to four equivalent La, two equivalent Ga, and three Al atoms. Both Pd–Ga bond lengths are 2.59 Å. There are one shorter (2.52 Å) and two longer (2.59 Å) Pd–Al bond lengths. Ga is bonded to four equivalent La and four equivalent Pd atoms to form distorted GaLa4Pd4 tetrahedra that share edges with four equivalent GaLa4Pd4 tetrahedra and faces with four equivalent AlLa4Pd4 tetrahedra. There are two inequivalent Al sites. In the first Al site, Al is bonded to four equivalent La and four equivalent Pd atoms to form distorted AlLa4Pd4 tetrahedra that share edges with four equivalent AlLa4Pd4 tetrahedra and faces with four equivalent GaLa4Pd4 tetrahedra. In the second Al site, Al is bonded in a 5-coordinate geometry to four equivalent La and five Pd atoms.

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Materials Data on La5SbPb3 by Materials Project

La5Pb3Sb crystallizes in the hexagonal P6_3/mcm space group. The structure is three-dimensional. there are two inequivalent La sites. In the first La site, La is bonded to five equivalent Pb and two equivalent Sb atoms to form a mixture of distorted face, edge, and corner-sharing LaSb2Pb5 pentagonal bipyramids. There are a spread of La–Pb bond distances ranging from 3.42–3.82 Å. Both La–Sb bond lengths are 3.15 Å. In the second La site, La is bonded in a 6-coordinate geometry to six equivalent Pb atoms. All La–Pb bond lengths are 3.55 Å. Pb is bonded in a 9-coordinate geometry to nine La atoms. Sb is bonded to six equivalent La atoms to form face-sharing SbLa6 octahedra.

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Materials Data on La5Sn3C by Materials Project

La5Sn3C crystallizes in the hexagonal P6_3/mcm space group. The structure is three-dimensional. there are two inequivalent La sites. In the first La site, La is bonded in a 6-coordinate geometry to six equivalent Sn atoms. All La–Sn bond lengths are 3.36 Å. In the second La site, La is bonded in a 2-coordinate geometry to five equivalent Sn and two equivalent C atoms. There are a spread of La–Sn bond distances ranging from 3.40–3.92 Å. Both La–C bond lengths are 2.66 Å. Sn is bonded in a 9-coordinate geometry to nine La atoms. C is bonded to six equivalent La atoms to form face-sharing CLa6 octahedra.

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Materials Data on La2Mn3CuGe4 by Materials Project

La2Mn3CuGe4 crystallizes in the tetragonal P-4m2 space group. The structure is three-dimensional. La is bonded in a 8-coordinate geometry to six Mn, two equivalent Cu, and eight Ge atoms. There are two shorter (3.40 Å) and four longer (3.41 Å) La–Mn bond lengths. Both La–Cu bond lengths are 3.40 Å. There are four shorter (3.21 Å) and four longer (3.24 Å) La–Ge bond lengths. There are three inequivalent Mn sites. In the first Mn site, Mn is bonded to four equivalent La and four equivalent Ge atoms to form MnLa4Ge4 tetrahedra that share corners with eight equivalent CuLa4Mn4Ge4 cuboctahedra, corners with four equivalent MnLa4Cu4Ge4 tetrahedra, edges with six MnLa4Ge4 tetrahedra, and faces with four equivalent MnLa4Ge4 tetrahedra. All Mn–Ge bond lengths are 2.47 Å. In the second Mn site, Mn is bonded to four equivalent La, four equivalent Cu, and four equivalent Ge atoms to form distorted MnLa4Cu4Ge4 tetrahedra that share corners with sixteen MnLa4Ge4 tetrahedra, edges with two equivalent MnLa4Ge4 tetrahedra, faces with four equivalent CuLa4Mn4Ge4 cuboctahedra, and faces with four equivalent MnLa4Cu4Ge4 tetrahedra. All Mn–Cu bond lengths are 2.93 Å. All Mn–Ge bond lengths are 2.49 Å. In the third Mn site, Mn is bonded to four equivalent La and four equivalent Ge atoms to form MnLa4Ge4 tetrahedra that share corners with four equivalent CuLa4Mn4Ge4 cuboctahedra, corners with eight equivalent MnLa4Cu4Ge4 tetrahedra, edges with two equivalent CuLa4Mn4Ge4 cuboctahedra, edges with four equivalent MnLa4Ge4 tetrahedra, and faces with four equivalent MnLa4Ge4 tetrahedra. All Mn–Ge bond lengths are 2.47 Å. Cu is bonded to four equivalent La, four equivalent Mn, and four equivalent Ge atoms to form distorted CuLa4Mn4Ge4 cuboctahedra that share corners with four equivalent CuLa4Mn4Ge4 cuboctahedra, corners with twelve MnLa4Ge4 tetrahedra, edges with two equivalent MnLa4Ge4 tetrahedra, faces with four equivalent CuLa4Mn4Ge4 cuboctahedra, and faces with four equivalent MnLa4Cu4Ge4 tetrahedra. All Cu–Ge bond lengths are 2.49 Å. There are two inequivalent Ge sites. In the first Ge site, Ge is bonded in a 9-coordinate geometry to four equivalent La, two equivalent Mn, two equivalent Cu, and one Ge atom. The Ge–Ge bond length is 2.68 Å. In the second Ge site, Ge is bonded in a 9-coordinate geometry to four equivalent La, four Mn, and one Ge atom.

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Materials Data on La3Sn5 by Materials Project

La3Sn5 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. there are two inequivalent La sites. In the first La site, La is bonded in a 9-coordinate geometry to nine Sn atoms. There are a spread of La–Sn bond distances ranging from 3.22–3.67 Å. In the second La site, La is bonded in a 10-coordinate geometry to ten Sn atoms. There are a spread of La–Sn bond distances ranging from 3.36–3.60 Å. There are three inequivalent Sn sites. In the first Sn site, Sn is bonded in a 5-coordinate geometry to five La and four Sn atoms. There are two shorter (3.08 Å) and two longer (3.28 Å) Sn–Sn bond lengths. In the second Sn site, Sn is bonded in a 6-coordinate geometry to six La and four Sn atoms. There are two shorter (3.09 Å) and one longer (3.21 Å) Sn–Sn bond lengths. In the third Sn site, Sn is bonded in a 9-coordinate geometry to six La and three Sn atoms.

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Materials Data on La5FePb3 by Materials Project

La5FePb3 crystallizes in the hexagonal P6_3/mcm space group. The structure is three-dimensional. there are two inequivalent La sites. In the first La site, La is bonded in a 7-coordinate geometry to two equivalent Fe and five equivalent Pb atoms. Both La–Fe bond lengths are 2.86 Å. There are a spread of La–Pb bond distances ranging from 3.38–3.95 Å. In the second La site, La is bonded in a 6-coordinate geometry to six equivalent Pb atoms. All La–Pb bond lengths are 3.45 Å. Fe is bonded to six equivalent La atoms to form face-sharing FeLa6 octahedra. Pb is bonded in a 9-coordinate geometry to nine La atoms.

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Materials Data on LaB7IO15 by Materials Project

LaB7O15I crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. La is bonded in a 1-coordinate geometry to eight O atoms. There are a spread of La–O bond distances ranging from 2.24–2.78 Å. There are seven inequivalent B sites. In the first B site, B is bonded in a trigonal planar geometry to three O atoms. There is two shorter (1.37 Å) and one longer (1.38 Å) B–O bond length. In the second B site, B is bonded to four O atoms to form corner-sharing BO4 tetrahedra. There are a spread of B–O bond distances ranging from 1.43–1.54 Å. In the third B site, B is bonded to four O atoms to form corner-sharing BO4 tetrahedra. There are a spread of B–O bond distances ranging from 1.43–1.53 Å. In the fourth B site, B is bonded to four O atoms to form corner-sharing BO4 tetrahedra. There are a spread of B–O bond distances ranging from 1.43–1.52 Å. In the fifth B site, B is bonded in a trigonal planar geometry to three O atoms. There is one shorter (1.37 Å) and two longer (1.38 Å) B–O bond length. In the sixth B site, B is bonded in a trigonal planar geometry to three O atoms. There are a spread of B–O bond distances ranging from 1.36–1.38 Å. In the seventh B site, B is bonded in a trigonal planar geometry to three O atoms. There is two shorter (1.37 Å) and one longer (1.38 Å) B–O bond length. There are fifteen inequivalent O sites. In the first O site, O is bonded in a bent 120 degrees geometry to two B atoms. In the second O site, O is bonded in a distorted bent 120 degrees geometry to one La and two B atoms. In the third O site, O is bonded in a distorted bent 120 degrees geometry to one La and two B atoms. In the fourth O site, O is bonded in a trigonal planar geometry to three B atoms. In the fifth O site, O is bonded in a bent 120 degrees geometry to one La and two B atoms. In the sixth O site, O is bonded in a bent 120 degrees geometry to two B atoms. In the seventh O site, O is bonded in a bent 120 degrees geometry to two B atoms. In the eighth O site, O is bonded in a bent 120 degrees geometry to two B atoms. In the ninth O site, O is bonded in a distorted bent 120 degrees geometry to one La and two B atoms. In the tenth O site, O is bonded in a bent 120 degrees geometry to one O and one I atom. The O–O bond length is 1.31 Å. The O–I bond length is 2.15 Å. In the eleventh O site, O is bonded in a distorted bent 120 degrees geometry to one La and two B atoms. In the twelfth O site, O is bonded in a single-bond geometry to one La atom. In the thirteenth O site, O is bonded in a distorted bent 120 degrees geometry to one La and two B atoms. In the fourteenth O site, O is bonded in an L-shaped geometry to one La and one O atom. In the fifteenth O site, O is bonded in a single-bond geometry to one B atom. I is bonded in a single-bond geometry to one O atom.

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Materials Data on LaB5NO14 by Materials Project

LaB5NO14 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. La is bonded in a 1-coordinate geometry to eight O atoms. There are a spread of La–O bond distances ranging from 2.27–2.94 Å. There are five inequivalent B sites. In the first B site, B is bonded in a trigonal planar geometry to three O atoms. There are a spread of B–O bond distances ranging from 1.37–1.39 Å. In the second B site, B is bonded to four O atoms to form corner-sharing BO4 tetrahedra. There are a spread of B–O bond distances ranging from 1.45–1.52 Å. In the third B site, B is bonded to four O atoms to form corner-sharing BO4 tetrahedra. There are a spread of B–O bond distances ranging from 1.46–1.50 Å. In the fourth B site, B is bonded in a trigonal planar geometry to three O atoms. There are a spread of B–O bond distances ranging from 1.35–1.42 Å. In the fifth B site, B is bonded in a trigonal planar geometry to three O atoms. There are a spread of B–O bond distances ranging from 1.36–1.39 Å. N is bonded in a trigonal planar geometry to three O atoms. There are a spread of N–O bond distances ranging from 1.24–1.29 Å. There are fourteen inequivalent O sites. In the first O site, O is bonded in a linear geometry to one La and one B atom. In the second O site, O is bonded in a bent 120 degrees geometry to two B atoms. In the third O site, O is bonded in a bent 120 degrees geometry to two B atoms. In the fourth O site, O is bonded in a distorted bent 120 degrees geometry to one La and two B atoms. In the fifth O site, O is bonded in a distorted bent 120 degrees geometry to one La and two B atoms. In the sixth O site, O is bonded in a bent 120 degrees geometry to two B atoms. In the seventh O site, O is bonded in a distorted bent 120 degrees geometry to one La and two B atoms. In the eighth O site, O is bonded in a distorted bent 120 degrees geometry to one La and two B atoms. In the ninth O site, O is bonded in a 2-coordinate geometry to one La and two B atoms. In the tenth O site, O is bonded in a bent 120 degrees geometry to one La and one N atom. In the eleventh O site, O is bonded in a single-bond geometry to one N atom. In the twelfth O site, O is bonded in a single-bond geometry to one N atom. In the thirteenth O site, O is bonded in a distorted single-bond geometry to one O atom. The O–O bond length is 1.24 Å. In the fourteenth O site, O is bonded in a distorted single-bond geometry to one La and one O atom.

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Materials Data on La5Pb3Se by Materials Project

La5Pb3Se crystallizes in the hexagonal P6_3/mcm space group. The structure is three-dimensional. there are two inequivalent La sites. In the first La site, La is bonded in a 7-coordinate geometry to five equivalent Pb and two equivalent Se atoms. There are a spread of La–Pb bond distances ranging from 3.39–3.88 Å. Both La–Se bond lengths are 3.02 Å. In the second La site, La is bonded in a 6-coordinate geometry to six equivalent Pb atoms. All La–Pb bond lengths are 3.49 Å. Pb is bonded in a 9-coordinate geometry to nine La atoms. Se is bonded to six equivalent La atoms to form face-sharing SeLa6 octahedra.

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Materials Data on La5Ge3O by Materials Project

La5Ge3O crystallizes in the hexagonal P6_3/mcm space group. The structure is three-dimensional. there are two inequivalent La sites. In the first La site, La is bonded in a 7-coordinate geometry to five equivalent Ge and two equivalent O atoms. There are a spread of La–Ge bond distances ranging from 3.11–3.64 Å. Both La–O bond lengths are 2.65 Å. In the second La site, La is bonded in a 6-coordinate geometry to six equivalent Ge atoms. All La–Ge bond lengths are 3.24 Å. Ge is bonded in a 9-coordinate geometry to nine La atoms. O is bonded to six equivalent La atoms to form face-sharing OLa6 octahedra.

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Materials Data on La2Al3Cu7 by Materials Project

La2Cu7Al3 crystallizes in the monoclinic P2/m space group. The structure is three-dimensional. La is bonded in a 6-coordinate geometry to twelve Cu and six Al atoms. There are a spread of La–Cu bond distances ranging from 3.01–3.37 Å. There are a spread of La–Al bond distances ranging from 3.34–3.39 Å. There are five inequivalent Cu sites. In the first Cu site, Cu is bonded in a 12-coordinate geometry to three equivalent La, two equivalent Cu, and four Al atoms. Both Cu–Cu bond lengths are 2.58 Å. There are two shorter (2.60 Å) and two longer (2.62 Å) Cu–Al bond lengths. In the second Cu site, Cu is bonded in a 12-coordinate geometry to three equivalent La, four Cu, and two equivalent Al atoms. There are two shorter (2.58 Å) and two longer (2.59 Å) Cu–Cu bond lengths. Both Cu–Al bond lengths are 2.56 Å. In the third Cu site, Cu is bonded to four equivalent La, six Cu, and two equivalent Al atoms to form distorted CuLa4Al2Cu6 cuboctahedra that share corners with six CuLa4Al2Cu6 cuboctahedra, corners with ten AlLa4AlCu7 cuboctahedra, edges with four equivalent CuLa4Al2Cu6 cuboctahedra, edges with six AlLa4AlCu7 cuboctahedra, faces with four equivalent AlLa4AlCu7 cuboctahedra, and faces with six CuLa4Al2Cu6 cuboctahedra. Both Cu–Cu bond lengths are 2.63 Å. Both Cu–Al bond lengths are 2.58 Å. In the fourth Cu site, Cu is bonded to four equivalent La, four equivalent Cu, and four Al atoms to form distorted CuLa4Al4Cu4 cuboctahedra that share corners with four equivalent AlLa4AlCu7 cuboctahedra, corners with twelve CuLa4Al2Cu6 cuboctahedra, edges with two equivalent CuLa4Al2Cu6 cuboctahedra, edges with eight AlLa4AlCu7 cuboctahedra, faces with four CuLa4Al2Cu6 cuboctahedra, and faces with six AlLa4AlCu7 cuboctahedra. There are two shorter (2.63 Å) and two longer (2.64 Å) Cu–Al bond lengths. In the fifth Cu site, Cu is bonded to four equivalent La, six Cu, and two equivalent Al atoms to form distorted CuLa4Al2Cu6 cuboctahedra that share corners with eight CuLa4Al4Cu4 cuboctahedra, corners with eight AlLa4AlCu7 cuboctahedra, edges with four equivalent AlLa4AlCu7 cuboctahedra, edges with six CuLa4Al2Cu6 cuboctahedra, faces with four CuLa4Al2Cu6 cuboctahedra, and faces with six AlLa4AlCu7 cuboctahedra. Both Cu–Al bond lengths are 2.58 Å. There are two inequivalent Al sites. In the first Al site, Al is bonded to four equivalent La, seven Cu, and one Al atom to form distorted AlLa4AlCu7 cuboctahedra that share corners with six CuLa4Al2Cu6 cuboctahedra, corners with ten AlLa4AlCu7 cuboctahedra, edges with four AlLa4AlCu7 cuboctahedra, edges with six CuLa4Al2Cu6 cuboctahedra, faces with four AlLa4AlCu7 cuboctahedra, and faces with six CuLa4Al2Cu6 cuboctahedra. The Al–Al bond length is 2.69 Å. In the second Al site, Al is bonded to four equivalent La, six Cu, and two equivalent Al atoms to form distorted AlLa4Al2Cu6 cuboctahedra that share corners with six AlLa4AlCu7 cuboctahedra, corners with ten CuLa4Al2Cu6 cuboctahedra, edges with four equivalent AlLa4AlCu7 cuboctahedra, edges with six CuLa4Al2Cu6 cuboctahedra, faces with four CuLa4Al4Cu4 cuboctahedra, and faces with six AlLa4AlCu7 cuboctahedra.

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DOE OSTI2020

Materials Data on La4B2N5 by Materials Project

La4B2N5 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are two inequivalent La+2.25+ sites. In the first La+2.25+ site, La+2.25+ is bonded to seven N3- atoms to form distorted LaN7 pentagonal bipyramids that share corners with two equivalent LaN7 pentagonal bipyramids, corners with four equivalent LaN6 pentagonal pyramids, edges with three equivalent LaN7 pentagonal bipyramids, edges with six equivalent LaN6 pentagonal pyramids, and faces with two equivalent LaN7 pentagonal bipyramids. There are a spread of La–N bond distances ranging from 2.47–2.75 Å. In the second La+2.25+ site, La+2.25+ is bonded to six N3- atoms to form distorted LaN6 pentagonal pyramids that share corners with four equivalent LaN7 pentagonal bipyramids, a cornercorner with one LaN6 pentagonal pyramid, edges with six equivalent LaN7 pentagonal bipyramids, and edges with four equivalent LaN6 pentagonal pyramids. There are a spread of La–N bond distances ranging from 2.52–2.66 Å. B3+ is bonded in a bent 120 degrees geometry to two N3- atoms. There is one shorter (1.48 Å) and one longer (1.49 Å) B–N bond length. There are three inequivalent N3- sites. In the first N3- site, N3- is bonded in a 1-coordinate geometry to five La+2.25+ and one B3+ atom. In the second N3- site, N3- is bonded in a distorted single-bond geometry to five La+2.25+ and one B3+ atom. In the third N3- site, N3- is bonded to six La+2.25+ atoms to form edge-sharing NLa6 octahedra.

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